3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one

C19H11F3O3 — CID 135178959

IUPAC3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one
SMILESCOc1ccc2c(=O)c3cc4cc(C(F)(F)F)ccc4cc3oc2c1
InChIInChI=1S/C19H11F3O3/c1-24-13-4-5-14-17(9-13)25-16-8-10-2-3-12(19(20,21)22)6-11(10)7-15(16)18(14)23/h2-9H,1H3
InChIKeyMLEVIGRGVITGHC-UHFFFAOYSA-N
MW344.29 g/mol
LogP5.13
Rot. Bonds1

About 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one

3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one (PubChem CID 135178959) has the molecular formula C19H11F3O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one.

Molecular Properties

Compound Name3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one
PubChem CID135178959
Molecular FormulaC19H11F3O3
Molecular Weight344.29 g/mol
Exact Mass344.07
IUPAC Name3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one
SMILESCOc1ccc2c(=O)c3cc4cc(C(F)(F)F)ccc4cc3oc2c1
InChIInChI=1S/C19H11F3O3/c1-24-13-4-5-14-17(9-13)25-16-8-10-2-3-12(19(20,21)22)6-11(10)7-15(16)18(14)23/h2-9H,1H3
InChIKeyMLEVIGRGVITGHC-UHFFFAOYSA-N
XLogP5.13
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one?
The IUPAC name of 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one (CID 135178959) is 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one.
What is the SMILES notation for 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one?
The canonical SMILES for 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one is COc1ccc2c(=O)c3cc4cc(C(F)(F)F)ccc4cc3oc2c1.
What is the InChIKey of 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one?
The InChIKey is MLEVIGRGVITGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3O3/c1-24-13-4-5-14-17(9-13)25-16-8-10-2-3-12(19(20,21)22)6-11(10)7-15(16)18(14)23/h2-9H,1H3.
What are the key properties of 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one?
3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one has a molecular weight of 344.29 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one is sourced from PubChem (CID 135178959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).